REMARK Name = BDB020887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 -0.059 1.562 0.00 0.00 +0.112 C ATOM 2 C LIG 1 1.476 -1.459 1.538 0.00 0.00 +0.089 C ATOM 3 C LIG 1 0.719 -2.426 0.582 0.00 0.00 +0.042 C ATOM 4 C LIG 1 -0.768 -2.101 0.445 0.00 0.00 +0.109 C ATOM 5 N LIG 1 -1.018 -0.699 0.100 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -2.290 -0.128 0.268 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -2.420 1.060 0.581 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 0.136 0.191 0.214 0.00 0.00 +0.122 C ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 2.895 -1.431 1.179 0.00 0.00 -0.296 N ATOM 10 H LIG 1 3.377 -0.579 1.463 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 3.695 -2.531 1.360 0.00 0.00 +0.302 C ATOM 12 N LIG 1 5.034 -2.329 1.051 0.00 0.00 -0.286 N ATOM 13 C LIG 1 5.919 -3.491 1.176 0.00 0.00 +0.110 C ATOM 14 C LIG 1 7.371 -3.095 1.450 0.00 0.00 +0.026 C ATOM 15 C LIG 1 7.844 -2.068 0.446 0.00 0.00 -0.026 C ATOM 16 C LIG 1 8.545 -2.539 -0.810 0.00 0.00 +0.007 C ATOM 17 C LIG 1 9.331 -1.856 0.275 0.00 0.00 +0.007 C ATOM 18 C LIG 1 6.932 -0.864 0.373 0.00 0.00 +0.026 C ATOM 19 C LIG 1 5.488 -1.296 0.106 0.00 0.00 +0.110 C ATOM 20 O LIG 1 3.251 -3.602 1.767 0.00 0.00 -0.253 OA ENDBRANCH 2 9 BRANCH 1 23 ATOM 21 N LIG 1 0.937 2.267 2.215 0.00 0.00 -0.310 N ATOM 22 H LIG 1 -0.070 2.239 2.097 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 1.673 1.136 1.928 0.00 0.00 +0.220 C ATOM 24 O LIG 1 2.900 1.103 1.950 0.00 0.00 -0.275 OA BRANCH 21 25 ATOM 25 C LIG 1 1.544 3.578 2.288 0.00 0.00 +0.146 C BRANCH 25 29 ATOM 26 C LIG 1 -0.554 5.414 -2.053 0.00 0.00 +0.044 C ATOM 27 C LIG 1 0.498 5.091 -1.048 0.00 0.00 -0.043 A ATOM 28 C LIG 1 0.252 4.430 0.199 0.00 0.00 +0.016 A ATOM 29 C LIG 1 1.398 4.238 0.950 0.00 0.00 +0.007 A ATOM 30 S LIG 1 2.771 4.879 0.154 0.00 0.00 -0.100 S ATOM 31 C LIG 1 1.838 5.398 -1.179 0.00 0.00 +0.048 A ENDBRANCH 25 29 ENDBRANCH 21 25 ENDBRANCH 1 23 BRANCH 6 32 ATOM 32 C LIG 1 -3.511 -1.038 -0.011 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 N LIG 1 -3.667 -1.332 -1.451 0.00 0.00 -0.303 NA ATOM 34 H LIG 1 -2.912 -1.955 -1.737 0.00 0.00 +0.123 HD BRANCH 33 35 ATOM 35 C LIG 1 -3.783 -0.263 -2.455 0.00 0.00 +0.054 C ATOM 36 C LIG 1 -2.413 0.226 -2.965 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -2.561 1.180 -4.152 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -3.482 2.350 -3.825 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -4.839 1.872 -3.318 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -4.694 0.926 -2.124 0.00 0.00 +0.019 C ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 41 ATOM 41 C LIG 1 -4.769 -0.540 0.728 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 -5.977 -1.466 0.544 0.00 0.00 +0.003 C BRANCH 42 43 ATOM 43 C LIG 1 -7.210 -1.022 1.341 0.00 0.00 +0.015 C BRANCH 43 44 ATOM 44 C LIG 1 -7.036 -0.993 2.862 0.00 0.00 +0.077 C BRANCH 44 45 ATOM 45 N LIG 1 -6.626 -2.289 3.394 0.00 0.00 -0.330 NA ATOM 46 H LIG 1 -7.323 -2.992 3.145 0.00 0.00 +0.118 HD ATOM 47 H LIG 1 -6.619 -2.246 4.412 0.00 0.00 +0.118 HD ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 32 41 ENDBRANCH 6 32 TORSDOF 12